[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate

C38H67NO13 — CID 172587641

IUPAC[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OCC(CO)OC(=O)CCCN(CCCC(=O)OC(COC=O)COC(=O)C(C)CCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C38H67NO13/c1-8-10-12-14-18-29(3)35(44)48-26-31(24-40)50-33(42)20-16-22-39(37(46)52-38(5,6)7)23-17-21-34(43)51-32(25-47-28-41)27-49-36(45)30(4)19-15-13-11-9-2/h28-32,40H,8-27H2,1-7H3
InChIKeyCJEHQWUWNOFREI-UHFFFAOYSA-N
MW745.95 g/mol
LogP6.07
Rot. Bonds30

About [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate

[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate (PubChem CID 172587641) has the molecular formula C38H67NO13 and a molecular weight of 745.95 g/mol. Its IUPAC name is [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate.

Molecular Properties

Compound Name[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate
PubChem CID172587641
Molecular FormulaC38H67NO13
Molecular Weight745.95 g/mol
Exact Mass745.46
IUPAC Name[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OCC(CO)OC(=O)CCCN(CCCC(=O)OC(COC=O)COC(=O)C(C)CCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C38H67NO13/c1-8-10-12-14-18-29(3)35(44)48-26-31(24-40)50-33(42)20-16-22-39(37(46)52-38(5,6)7)23-17-21-34(43)51-32(25-47-28-41)27-49-36(45)30(4)19-15-13-11-9-2/h28-32,40H,8-27H2,1-7H3
InChIKeyCJEHQWUWNOFREI-UHFFFAOYSA-N
XLogP6.07
TPSA181.27 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
[2-[4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxobutyl)amino]butanoyloxy]-3-formyloxypropyl] 2-methyloctanoate;[2-methoxy-3-(2-methylpropanoyloxy)propyl] 2-methyloctanoate;2-methylheptane
CID 168884742
[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
CID 172587530
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131802236
[2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
CID 172522270

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate?
The IUPAC name of [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate (CID 172587641) is [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate.
What is the SMILES notation for [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate?
The canonical SMILES for [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate is CCCCCCC(C)C(=O)OCC(CO)OC(=O)CCCN(CCCC(=O)OC(COC=O)COC(=O)C(C)CCCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate?
The InChIKey is CJEHQWUWNOFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO13/c1-8-10-12-14-18-29(3)35(44)48-26-31(24-40)50-33(42)20-16-22-39(37(46)52-38(5,6)7)23-17-21-34(43)51-32(25-47-28-41)27-49-36(45)30(4)19-15-13-11-9-2/h28-32,40H,8-27H2,1-7H3.
What are the key properties of [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate?
[2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate has a molecular weight of 745.95 g/mol, XLogP of 6.07, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[1-formyloxy-3-(2-methyloctanoyloxy)propan-2-yl]oxy-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-hydroxypropyl] 2-methyloctanoate is sourced from PubChem (CID 172587641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).